Prediction of two-layers twisted phosphorene carbide modified by various nonmetal atoms as enhanced gas sensing materials: A first-principles investigation

Abstract

Phosphorene carbide (PC) has achieved much attention because of its distinctive structural and electronic properties. Specifically, the two-layer twisted PC, which has been regarded as a new structure of PC-based material, its electronic performance can be readjusted, thereby providing great potential as the gas sensing material. The two-layer twisted phosphorene carbide (TPCT), which is a new structure of PC-based material, its electronic performance can be readjusted, thereby providing great potential as the gas sensing material. Additionally, doping of nonmetal atoms has been used as an efficient way to modify the structural and electrical performance of two-dimensional materials. Herein, we have studied the TPCT doped with different nonmetal atoms by carrying out the density functional theory (DFT) calculations. We have analyzed the distribution of the density of states (DOS), the Bader charges distribution, the projected band curves, and the gas adsorption energies (ΔEgas*). The results show that in the B-doped two-layers twisted PC model (TPCT-B), the doped B atom will capture electron from the TPCT substrate, and it presents the shortest adsorption distance between NH3 and TPCT-B through the B–N bonding. It means that the TPCT-B materials have great potential in the NH3 gas sensing area. This work provides insightful understanding in the design and development of PC-based materials used as gas sensing materials.